1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

C17H27ClN4O — CID 111130958

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4O/c1-19-17(21-14-15-4-6-16(18)7-5-15)20-8-2-3-9-22-10-12-23-13-11-22/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21)
InChIKeyITPYXYGLCTWBSZ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.12
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111130958) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111130958
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4O/c1-19-17(21-14-15-4-6-16(18)7-5-15)20-8-2-3-9-22-10-12-23-13-11-22/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21)
InChIKeyITPYXYGLCTWBSZ-UHFFFAOYSA-N
XLogP2.12
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111181781
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111853274
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857478
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111132274
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111749839
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053889
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111130958) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCN1CCOCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is ITPYXYGLCTWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-19-17(21-14-15-4-6-16(18)7-5-15)20-8-2-3-9-22-10-12-23-13-11-22/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 338.88 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111130958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).